PC-Compounds ::= { { id { id cid 60258404 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { s, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 3, 4, 6, 9, 19, 16, 14, 29, 16, 17, 33, 21, 27, 11, 12, 11, 13, 16, 28, 15, 30, 15, 31, 19, 20, 32, 18, 21, 22, 25, 23, 24, 34, 35, 27, 36, 26, 40, 26, 41, 37, 38, 39, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 66592, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 14631, 10, -4 } }, y { { 15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { 31, 10, -2 }, { 281, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { 431, 10, -2 }, { -431, 10, -2 }, { -269, 10, -2 }, { -15, 10, -1 }, { -88, 10, -2 }, { -15, 10, -1 }, { 269, 10, -2 }, { 512, 10, -2 }, { 431, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 17, 17, 18, 19, 20, 22, 23, 24 }, aid2 { 21, 27, 11, 12, 11, 13, 15, 15, 19, 20, 18, 21, 22, 23, 24, 27, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 61, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31004000000000000000000000000000000000003C60 8000000000000001D000001F04104000000C08C1DA0C3EC192C81002A80235775470C280303512 2008D8393874D8086072C09591942108609400C8C9871888008E00000080000000000000010000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methyl-3-pyridyl)benzam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methyl-3-pyridinyl)benz amide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methylpyridin-3- yl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methylpyridin-3-yl)benz amide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methylpyridin-3-yl)benz amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-fluorophenyl)sulfamoyl]-N-(4-methyl-3-pyridyl)benzam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H16FN3O3S/c1-13-9-10-21-12-18(13)22-19(24)14-5 -4-6-15(11-14)27(25,26)23-17-8-3-2-7-16(17)20/h2-12,23H,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZNTFNIFUGSNPTJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.08964072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H16FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=NC=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC=C3F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=NC=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC=C3F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 965, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.08964072" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }